2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C19H23NO6S — CID 47087452

IUPAC2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESC#CC(C)(C)OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H23NO6S/c1-4-19(2,3)26-18(21)14-7-9-20(10-8-14)27(22,23)15-5-6-16-17(13-15)25-12-11-24-16/h1,5-6,13-14H,7-12H2,2-3H3
InChIKeyYTBSLGKXUMBIGV-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.81
Rot. Bonds4

About 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 47087452) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID47087452
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESC#CC(C)(C)OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H23NO6S/c1-4-19(2,3)26-18(21)14-7-9-20(10-8-14)27(22,23)15-5-6-16-17(13-15)25-12-11-24-16/h1,5-6,13-14H,7-12H2,2-3H3
InChIKeyYTBSLGKXUMBIGV-UHFFFAOYSA-N
XLogP1.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 18272301
[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 9115979
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 119523430
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 28600761
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29352395
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542
[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 45354438
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 42937443
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24979061

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 47087452) is 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is C#CC(C)(C)OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is YTBSLGKXUMBIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-4-19(2,3)26-18(21)14-7-9-20(10-8-14)27(22,23)15-5-6-16-17(13-15)25-12-11-24-16/h1,5-6,13-14H,7-12H2,2-3H3.
What are the key properties of 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 47087452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).